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A9X

Summary
Name:(2R)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-ethyl-4-oxidanylidene-butanoic acid
Formula:C16 H18 O5 Se
Formal charge:0
Formula weight:369.271 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(2~{R})-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-ethyl-4-oxidanylidene-butanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C16H18O5Se/c1-4-9(16(18)19)5-11(17)15-7-10-6-12(20-2)13(21-3)8-14(10)22-15/h6-9H,4-5H2,1-3H3,(H,18,19)/t9-/m1/s1
InChIKeyInChI1.03BWQHPFYQJHFPHN-SECBINFHSA-N
SMILES_CANONICALCACTVS3.385CC[C@H](CC(=O)c1[se]c2cc(OC)c(OC)cc2c1)C(O)=O
SMILESCACTVS3.385CC[CH](CC(=O)c1[se]c2cc(OC)c(OC)cc2c1)C(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7CC[C@H](CC(=O)c1cc2cc(c(cc2[se]1)OC)OC)C(=O)O
SMILESOpenEye OEToolkits2.0.7CCC(CC(=O)c1cc2cc(c(cc2[se]1)OC)OC)C(=O)O

223532

PDB entries from 2024-08-07

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